(1,1-Dioxidothiomorpholino)(6-((3-(4-fluorophenyl)-5-methylisoxazol-4-yl)methoxy)pyridin-3-yl)methan

Introduction

CAS No. :	1159600-41-5	MDL No. :	MFCD28902245
Formula :	C21H20FN3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCGRFBXVSFAGGA-UHFFFAOYSA-N
M.W :	445.46	Pubchem ID :	57336276
Synonyms :	RG1662;RO5186582	Chemical Name :	(1,1-Dioxidothiomorpholino)(6-((3-(4-fluorophenyl)-5-methylisoxazol-4-yl)methoxy)pyridin-3-yl)methanone

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	113.91
TPSA :	110.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0723 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0671 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.91
Solubility :	0.0000547 mg/ml ; 0.000000123 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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